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- ChemComp-60Q: 2-pyrrol-1-ylbenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 60Q
NameName: 2-pyrrol-1-ylbenzoic acid

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Chemical information

Composition
Formula: C11H9NO2 / Number of atoms: 23 / Formula weight: 187.195 / Formal charge: 0
Others

5hiq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 60Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HIQ
History
Create componentJan 12, 2016
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1ccccc1n2cccc2
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)O)n2cccc2

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1n2cccc2
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)O)n2cccc2

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InChI

InChI 1.03InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)

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InChIKey

InChI 1.03GNWTWXOZRSBCOZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42-pyrrol-1-ylbenzoic acid

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PDB entries

Showing all 3 items

PDB-13ng:
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12572

PDB-5hiq:
Crystal Structure of PQS Response Protein PqsE in Complex with 2-(1H-pyrrol-1-yl)benzoic acid

PDB-6npi:
Crystal structure of Epstein-Barr Virus Nuclear Antigen-1, EBNA1, bound to fragments

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